6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[3-[2-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[3-[2-[2-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]hexanoic acid

C252H360N24O45S5 — CID 159128952

IUPAC6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[3-[2-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[3-[2-[2-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]hexanoic acid
SMILESCC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](C)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)C(=O)Oc2ccc3nc(C#N)sc3c2)=C(C)C1=O.CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](C)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)C(=O)Oc2ccc3nc(C#N)sc3c2)=C(C)C1=O.CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCOCCOCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](C)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)C(=O)Oc2ccc3nc(C#N)sc3c2)=C(C)C1=O.CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCOCCOCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)C(=O)Oc2ccc3nc(C4=NC(C)CS4)sc3c2)=C(C)C1=O
InChIInChI=1S/C66H96N6O13S2.C64H92N6O12S.2C61H86N6O10S/c1-38(46-16-17-47-56-48(21-24-66(46,47)9)65(8)23-20-44(73)33-43(65)34-51(56)74)14-19-54(76)69-50(62(80)81)13-11-12-25-67-53(75)22-29-83-31-32-84-30-28-72(63(82)85-45-15-18-49-52(35-45)87-61(70-49)60-68-39(2)37-86-60)27-26-71(10)55(77)36-64(6,7)57-42(5)58(78)40(3)41(4)59(57)79;1-38-20-23-63(8)43(33-38)34-50(71)56-46-17-16-45(64(46,9)24-21-47(56)63)39(2)14-19-53(73)67-49(60(77)78)13-11-12-25-66-52(72)22-29-80-31-32-81-30-28-70(61(79)82-44-15-18-48-51(35-44)83-54(37-65)68-48)27-26-69(10)55(74)36-62(6,7)57-42(5)58(75)40(3)41(4)59(57)76;2*1-35-22-24-60(8)40(30-35)31-47(68)53-43-19-18-42(61(43,9)25-23-44(53)60)36(2)16-21-50(70)64-46(57(74)75)14-11-12-26-63-49(69)15-13-27-67(58(76)77-41-17-20-45-48(32-41)78-51(34-62)65-45)29-28-66(10)52(71)33-59(6,7)54-39(5)55(72)37(3)38(4)56(54)73/h15,18,35,38-39,43-44,46-48,50-51,56,73-74H,11-14,16-17,19-34,36-37H2,1-10H3,(H,67,75)(H,69,76)(H,80,81);15,18,35,38-39,43,45-47,49-50,56,71H,11-14,16-17,19-34,36H2,1-10H3,(H,66,72)(H,67,73)(H,77,78);2*17,20,32,35-36,40,42-44,46-47,53,68H,11-16,18-19,21-31,33H2,1-10H3,(H,63,69)(H,64,70)(H,74,75)/t38-,39?,43+,44-,46-,47+,48+,50?,51-,56+,65+,66-;38-,39-,43+,45-,46+,47+,49?,50-,56+,63+,64-;35-,36-,40+,42-,43+,44+,46?,47+,53+,60+,61-;35-,36-,40+,42-,43+,44+,46?,47-,53+,60+,61-/m1111/s1
InChIKeyKGQDOGLGARTDTE-XSRJVTCHSA-N
MW4606.11 g/mol
LogP38.89
Rot. Bonds99

About 6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[3-[2-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[3-[2-[2-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]hexanoic acid

6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[3-[2-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[3-[2-[2-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]hexanoic acid (PubChem CID 159128952) has the molecular formula C252H360N24O45S5 and a molecular weight of 4606.11 g/mol. Its IUPAC name is 6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[3-[2-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[3-[2-[2-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[3-[2-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[3-[2-[2-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]hexanoic acid
PubChem CID159128952
Molecular FormulaC252H360N24O45S5
Molecular Weight4606.11 g/mol
Exact Mass4602.52
IUPAC Name6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[3-[2-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[3-[2-[2-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]hexanoic acid
SMILESCC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](C)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)C(=O)Oc2ccc3nc(C#N)sc3c2)=C(C)C1=O.CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](C)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)C(=O)Oc2ccc3nc(C#N)sc3c2)=C(C)C1=O.CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCOCCOCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](C)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)C(=O)Oc2ccc3nc(C#N)sc3c2)=C(C)C1=O.CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCOCCOCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)C(=O)Oc2ccc3nc(C4=NC(C)CS4)sc3c2)=C(C)C1=O
InChIInChI=1S/C66H96N6O13S2.C64H92N6O12S.2C61H86N6O10S/c1-38(46-16-17-47-56-48(21-24-66(46,47)9)65(8)23-20-44(73)33-43(65)34-51(56)74)14-19-54(76)69-50(62(80)81)13-11-12-25-67-53(75)22-29-83-31-32-84-30-28-72(63(82)85-45-15-18-49-52(35-45)87-61(70-49)60-68-39(2)37-86-60)27-26-71(10)55(77)36-64(6,7)57-42(5)58(78)40(3)41(4)59(57)79;1-38-20-23-63(8)43(33-38)34-50(71)56-46-17-16-45(64(46,9)24-21-47(56)63)39(2)14-19-53(73)67-49(60(77)78)13-11-12-25-66-52(72)22-29-80-31-32-81-30-28-70(61(79)82-44-15-18-48-51(35-44)83-54(37-65)68-48)27-26-69(10)55(74)36-62(6,7)57-42(5)58(75)40(3)41(4)59(57)76;2*1-35-22-24-60(8)40(30-35)31-47(68)53-43-19-18-42(61(43,9)25-23-44(53)60)36(2)16-21-50(70)64-46(57(74)75)14-11-12-26-63-49(69)15-13-27-67(58(76)77-41-17-20-45-48(32-41)78-51(34-62)65-45)29-28-66(10)52(71)33-59(6,7)54-39(5)55(72)37(3)38(4)56(54)73/h15,18,35,38-39,43-44,46-48,50-51,56,73-74H,11-14,16-17,19-34,36-37H2,1-10H3,(H,67,75)(H,69,76)(H,80,81);15,18,35,38-39,43,45-47,49-50,56,71H,11-14,16-17,19-34,36H2,1-10H3,(H,66,72)(H,67,73)(H,77,78);2*17,20,32,35-36,40,42-44,46-47,53,68H,11-16,18-19,21-31,33H2,1-10H3,(H,63,69)(H,64,70)(H,74,75)/t38-,39?,43+,44-,46-,47+,48+,50?,51-,56+,65+,66-;38-,39-,43+,45-,46+,47+,49?,50-,56+,63+,64-;35-,36-,40+,42-,43+,44+,46?,47+,53+,60+,61-;35-,36-,40+,42-,43+,44+,46?,47-,53+,60+,61-/m1111/s1
InChIKeyKGQDOGLGARTDTE-XSRJVTCHSA-N
XLogP38.89
TPSA991.32 Ų
H-Bond Donors17
H-Bond Acceptors54
Rotatable Bonds99
Heavy Atoms326
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004606.11
LogP ≤ 538.89
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1054

Analyze 6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[3-[2-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[3-[2-[2-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]hexanoic acid with MolForge

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Related Compounds

2-[6-[2-[2-[3-[[5-carboxy-5-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentyl]amino]-3-oxopropoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3-methylidene-6-oxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;6-[3-[2-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid
CID 162068171
6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid
CID 118476925
6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,7R,8R,9S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid
CID 144897556
2-[6-[[4-[[5-carboxy-5-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentyl]amino]-4-oxobutyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 118286714
2-[6-[2-[2-[3-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8S,9S,10S,12S,14S,17R)-3,12-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentyl]amino]-3-oxopropoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;2-[6-[2-[2-[3-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentyl]amino]-3-oxopropoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;6-[3-[2-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;2-[[(4R)-4-[(3R,5R,8S,9S,10S,12S,14S,17R)-3,12-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[3-[2-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]hexanoic acid;methane
CID 162015741
2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[6-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]hexanoic acid
CID 118476940
2-[6-[2-[2-[2-[3-[2-[[(6S)-6-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 118476955
2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid;2-[6-[[6-[[5-carboxy-5-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid);methane
CID 162080182
2-[6-[[6-[[5-carboxy-5-[4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]pentyl]amino]-6-oxohexyl]-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 118468852
2-[6-[2-[2-[2-[3-[3-[[(4S)-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]amino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 118280356
2-[6-[2-[2-[2-[3-[3-[[(4S)-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 123904196
2-[6-[2-[2-[3-[[5-carboxy-5-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethyl-[2-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]carbamoyl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 123243630

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[3-[2-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[3-[2-[2-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]hexanoic acid?
The IUPAC name of 6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[3-[2-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[3-[2-[2-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]hexanoic acid (CID 159128952) is 6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[3-[2-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[3-[2-[2-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]hexanoic acid.
What is the SMILES notation for 6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[3-[2-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[3-[2-[2-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]hexanoic acid?
The canonical SMILES for 6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[3-[2-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[3-[2-[2-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]hexanoic acid is CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](C)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)C(=O)Oc2ccc3nc(C#N)sc3c2)=C(C)C1=O.CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](C)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)C(=O)Oc2ccc3nc(C#N)sc3c2)=C(C)C1=O.CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCOCCOCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](C)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)C(=O)Oc2ccc3nc(C#N)sc3c2)=C(C)C1=O.CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCOCCOCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)C(=O)Oc2ccc3nc(C4=NC(C)CS4)sc3c2)=C(C)C1=O.
What is the InChIKey of 6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[3-[2-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[3-[2-[2-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]hexanoic acid?
The InChIKey is KGQDOGLGARTDTE-XSRJVTCHSA-N. The full InChI is InChI=1S/C66H96N6O13S2.C64H92N6O12S.2C61H86N6O10S/c1-38(46-16-17-47-56-48(21-24-66(46,47)9)65(8)23-20-44(73)33-43(65)34-51(56)74)14-19-54(76)69-50(62(80)81)13-11-12-25-67-53(75)22-29-83-31-32-84-30-28-72(63(82)85-45-15-18-49-52(35-45)87-61(70-49)60-68-39(2)37-86-60)27-26-71(10)55(77)36-64(6,7)57-42(5)58(78)40(3)41(4)59(57)79;1-38-20-23-63(8)43(33-38)34-50(71)56-46-17-16-45(64(46,9)24-21-47(56)63)39(2)14-19-53(73)67-49(60(77)78)13-11-12-25-66-52(72)22-29-80-31-32-81-30-28-70(61(79)82-44-15-18-48-51(35-44)83-54(37-65)68-48)27-26-69(10)55(74)36-62(6,7)57-42(5)58(75)40(3)41(4)59(57)76;2*1-35-22-24-60(8)40(30-35)31-47(68)53-43-19-18-42(61(43,9)25-23-44(53)60)36(2)16-21-50(70)64-46(57(74)75)14-11-12-26-63-49(69)15-13-27-67(58(76)77-41-17-20-45-48(32-41)78-51(34-62)65-45)29-28-66(10)52(71)33-59(6,7)54-39(5)55(72)37(3)38(4)56(54)73/h15,18,35,38-39,43-44,46-48,50-51,56,73-74H,11-14,16-17,19-34,36-37H2,1-10H3,(H,67,75)(H,69,76)(H,80,81);15,18,35,38-39,43,45-47,49-50,56,71H,11-14,16-17,19-34,36H2,1-10H3,(H,66,72)(H,67,73)(H,77,78);2*17,20,32,35-36,40,42-44,46-47,53,68H,11-16,18-19,21-31,33H2,1-10H3,(H,63,69)(H,64,70)(H,74,75)/t38-,39?,43+,44-,46-,47+,48+,50?,51-,56+,65+,66-;38-,39-,43+,45-,46+,47+,49?,50-,56+,63+,64-;35-,36-,40+,42-,43+,44+,46?,47+,53+,60+,61-;35-,36-,40+,42-,43+,44+,46?,47-,53+,60+,61-/m1111/s1.
What are the key properties of 6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[3-[2-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[3-[2-[2-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]hexanoic acid?
6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[3-[2-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[3-[2-[2-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]hexanoic acid has a molecular weight of 4606.11 g/mol, XLogP of 38.89, 99 rotatable bonds, 17 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]butanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;6-[3-[2-[2-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[3-[2-[2-[[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]ethoxy]ethoxy]propanoylamino]hexanoic acid is sourced from PubChem (CID 159128952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).